3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 502197
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CCN1Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-17-15-28(16-19-8-9-21(30-2)12-22(19)31-17)11-10-23(29)25-13-20-14-26-27-24(20)18-6-4-3-5-7-18/h3-9,12,14,17H,10-11,13,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: QQKPMFDDJIXAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• 别名: 3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.413181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6549776
• LogD (pH = 7.4): 2.4072523
• Log P: 3.0378125
• 摩尔折射率: 120.544 cm^3
• 极化性: 47.610725 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.68
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6